#------------------------------------------------------------------------------
#$Date: 2019-11-15 05:06:02 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701942
loop_
_publ_author_name
'Mandal, Rajorshi'
'Garai, Abhijit'
'Biradha, Kumar'
_publ_section_title
;
 Solid or Gel? Which one Works Better for [2+2] Photochemical
 Polymerization in Pyridine Appended Flexible Phenylene 1,4-bis-olefins by
 Ag…Ag Interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04304G
_journal_year                    2019
_chemical_formula_sum            'C72 H72 Ag3 N15 O18'
_chemical_formula_weight         1759.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.200(2)
_cell_angle_beta                 98.497(2)
_cell_angle_gamma                97.394(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0899(8)
_cell_length_b                   13.7717(9)
_cell_length_c                   23.2339(15)
_cell_measurement_reflns_used    14786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.273
_cell_measurement_theta_min      0.894
_cell_volume                     3762.2(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48006
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.273
_diffrn_reflns_theta_min         0.894
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         14786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1708P)²+1.5775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8895
_reflns_number_total             14786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04304g2.cif
_cod_data_source_block           CP-2
_cod_database_code               7701942
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 1.43893(4) 0.87358(4) 1.99765(2) 0.04430(17) Uani 1 1 d . . .
Ag2 Ag 1.12024(4) 1.06006(4) 0.99995(2) 0.04737(17) Uani 1 1 d . . .
Ag3 Ag 1.64007(6) 0.54540(4) 3.00788(2) 0.0637(2) Uani 1 1 d . . .
O27A O 1.1416(3) 0.7700(3) 1.67096(17) 0.0371(9) Uani 1 1 d . . .
O27C O 2.1061(3) 0.0710(3) 3.65598(16) 0.0309(8) Uani 1 1 d . . .
O17C O 1.7468(3) 0.5924(3) 3.35250(17) 0.0362(9) Uani 1 1 d . . .
O17B O 1.4891(3) 0.9382(3) 2.33944(17) 0.0382(10) Uani 1 1 d . . .
N1B N 1.6592(4) 0.9386(3) 2.31022(17) 0.0250(9) Uani 1 1 d . . .
H1B H 1.719291 0.911118 2.311238 0.030 Uiso 1 1 calc R U .
N2C N 1.9392(4) 0.0238(3) 3.68501(18) 0.0255(9) Uani 1 1 d . . .
H2C H 1.870702 0.034589 3.684977 0.031 Uiso 1 1 calc R U .
N1C N 1.9056(4) 0.6071(3) 3.31229(19) 0.0328(11) Uani 1 1 d . . .
H1C H 1.968512 0.585531 3.309494 0.039 Uiso 1 1 calc R U .
O17A O 1.4564(4) 1.2157(3) 1.3163(2) 0.0520(12) Uani 1 1 d . . .
N2B N 1.4834(4) 0.3981(3) 2.69473(19) 0.0322(11) Uani 1 1 d . . .
H2B H 1.415287 0.409253 2.684623 0.039 Uiso 1 1 calc R U .
O27B O 1.6650(4) 0.4253(3) 2.6820(2) 0.0481(11) Uani 1 1 d . . .
N11B N 1.5073(4) 0.9203(4) 2.08960(19) 0.0339(11) Uani 1 1 d . . .
O200 O 1.6524(4) 0.8588(4) 2.98337(19) 0.0492(11) Uani 1 1 d . . .
O201 O 1.5670(4) 0.7095(3) 2.9876(2) 0.0587(13) Uani 1 1 d . . .
N2A N 1.3116(4) 0.7176(3) 1.6818(2) 0.0369(12) Uani 1 1 d . . .
H2A H 1.375793 0.718273 1.670003 0.044 Uiso 1 1 calc R U .
N11C N 1.6974(5) 0.5837(4) 3.1012(2) 0.0456(13) Uani 1 1 d . . .
N1A N 1.2863(4) 1.2651(4) 1.3059(2) 0.0440(13) Uani 1 1 d . . .
H1A H 1.224428 1.266650 1.319878 0.053 Uiso 1 1 calc R U .
N10K N 2.0758(4) 0.0206(4) 3.9043(2) 0.0373(12) Uani 1 1 d . . .
N11A N 1.1660(4) 1.1374(4) 1.0905(2) 0.0409(12) Uani 1 1 d . . .
N21A N 1.3853(4) 0.8147(4) 1.9052(2) 0.0400(12) Uani 1 1 d . . .
C18B C 1.6141(4) 0.8385(4) 2.3839(2) 0.0254(11) Uani 1 1 d . . .
H18B H 1.686628 0.821555 2.387935 0.031 Uiso 1 1 calc R U .
C17B C 1.5820(4) 0.9086(4) 2.3432(2) 0.0254(11) Uani 1 1 d . . .
C29A C 1.2080(4) 0.8806(3) 1.5825(2) 0.0224(10) Uani 1 1 d . . .
H29A H 1.139242 0.885315 1.595227 0.027 Uiso 1 1 calc R U .
C27A C 1.2351(5) 0.7683(4) 1.6561(2) 0.0285(12) Uani 1 1 d . . .
C28A C 1.2727(4) 0.8215(4) 1.6084(2) 0.0241(11) Uani 1 1 d . . .
H28A H 1.341641 0.813449 1.596712 0.029 Uiso 1 1 calc R U .
C11B C 1.5957(4) 0.9785(4) 2.2097(2) 0.0263(11) Uani 1 1 d . . .
C34B C 1.5858(5) 0.6064(4) 2.5476(2) 0.0314(12) Uani 1 1 d . . .
C28B C 1.5297(5) 0.5012(4) 2.6234(2) 0.0305(12) Uani 1 1 d . . .
H28B H 1.454435 0.510635 2.615662 0.037 Uiso 1 1 calc R U .
C28C C 1.9485(4) 0.1494(4) 3.6219(2) 0.0262(11) Uani 1 1 d . . .
H28C H 1.875279 0.158980 3.626179 0.031 Uiso 1 1 calc R U .
C31B C 1.5582(4) 0.7308(4) 2.4585(2) 0.0266(11) Uani 1 1 d . . .
C16B C 1.6443(4) 1.0166(4) 2.2725(2) 0.0256(11) Uani 1 1 d . . .
H16A H 1.717038 1.056532 2.273794 0.031 Uiso 1 1 calc R U .
H16B H 1.594794 1.059136 2.288119 0.031 Uiso 1 1 calc R U .
C34C C 1.9593(4) 0.2687(4) 3.5474(2) 0.0293(12) Uani 1 1 d . . .
C27C C 2.0051(4) 0.0792(4) 3.6558(2) 0.0263(11) Uani 1 1 d . . .
C36C C 1.9811(5) 0.3558(4) 3.4632(3) 0.0319(12) Uani 1 1 d . . .
H36C H 2.020279 0.369029 3.432676 0.038 Uiso 1 1 calc R U .
C36B C 1.6586(5) 0.6928(4) 2.4718(2) 0.0293(12) Uani 1 1 d . . .
H36B H 1.717107 0.708026 2.450877 0.035 Uiso 1 1 calc R U .
C33B C 1.4841(5) 0.6438(4) 2.5337(2) 0.0328(13) Uani 1 1 d . . .
H33B H 1.424863 0.627758 2.553956 0.039 Uiso 1 1 calc R U .
C21C C 2.0136(4) -0.0241(4) 3.7823(2) 0.0282(12) Uani 1 1 d . . .
C19C C 1.8425(5) 0.4668(4) 3.4293(2) 0.0275(11) Uani 1 1 d . . .
H19C H 1.773663 0.487234 3.434080 0.033 Uiso 1 1 calc R U .
C19B C 1.5401(5) 0.7994(4) 2.4149(2) 0.0289(12) Uani 1 1 d . . .
H19B H 1.468191 0.817413 2.408195 0.035 Uiso 1 1 calc R U .
N21B N 1.5959(5) 0.4768(4) 2.9179(2) 0.0552(16) Uani 1 1 d . . .
O202 O 1.7512(4) 0.7504(5) 3.0171(2) 0.0749(17) Uani 1 1 d . . .
C31C C 1.8859(4) 0.4001(4) 3.4701(2) 0.0301(12) Uani 1 1 d . . .
C17C C 1.8404(5) 0.5689(4) 3.3494(2) 0.0272(11) Uani 1 1 d . . .
C32B C 1.4711(5) 0.7040(4) 2.4903(2) 0.0315(12) Uani 1 1 d . . .
H32B H 1.402655 0.727625 2.481800 0.038 Uiso 1 1 calc R U .
C27B C 1.5664(5) 0.4393(4) 2.6689(2) 0.0330(13) Uani 1 1 d . . .
C32C C 1.8295(5) 0.3787(4) 3.5165(2) 0.0310(12) Uani 1 1 d . . .
H32C H 1.766406 0.408552 3.521936 0.037 Uiso 1 1 calc R U .
C33C C 1.8651(5) 0.3140(4) 3.5546(3) 0.0322(12) Uani 1 1 d . . .
H33C H 1.825780 0.300889 3.585052 0.039 Uiso 1 1 calc R U .
C29B C 1.6065(5) 0.5442(4) 2.5931(2) 0.0313(12) Uani 1 1 d . . .
H29B H 1.680488 0.532182 2.602662 0.038 Uiso 1 1 calc R U .
C18C C 1.8920(4) 0.5007(4) 3.3862(2) 0.0278(11) Uani 1 1 d . . .
H18C H 1.960030 0.480858 3.379273 0.033 Uiso 1 1 calc R U .
C35C C 2.0176(5) 0.2923(4) 3.5014(2) 0.0326(13) Uani 1 1 d . . .
H35C H 2.082279 0.264366 3.496715 0.039 Uiso 1 1 calc R U .
C35B C 1.6731(5) 0.6326(4) 2.5157(2) 0.0313(12) Uani 1 1 d . . .
H35B H 1.741674 0.609202 2.524238 0.038 Uiso 1 1 calc R U .
N200 N 1.6581(5) 0.7734(5) 2.9951(2) 0.0498(14) Uani 1 1 d . . .
C29C C 2.0015(5) 0.1989(4) 3.5854(2) 0.0290(12) Uani 1 1 d . . .
H29C H 2.075307 0.187638 3.583770 0.035 Uiso 1 1 calc R U .
C15B C 1.4795(5) 0.9519(4) 2.1900(2) 0.0324(12) Uani 1 1 d . . .
H15B H 1.429164 0.952943 2.216691 0.039 Uiso 1 1 calc R U .
C16A C 1.3024(5) 1.3155(4) 1.2555(2) 0.0348(13) Uani 1 1 d . . .
H16C H 1.382521 1.337320 1.257289 0.042 Uiso 1 1 calc R U .
H16D H 1.264979 1.373720 1.257411 0.042 Uiso 1 1 calc R U .
C26B C 1.5076(5) 0.3345(4) 2.7398(2) 0.0336(13) Uani 1 1 d . . .
H26A H 1.440771 0.286691 2.738832 0.040 Uiso 1 1 calc R U .
H26B H 1.567500 0.298221 2.730162 0.040 Uiso 1 1 calc R U .
C22B C 1.5190(5) 0.4813(4) 2.8175(2) 0.0345(13) Uani 1 1 d . . .
H22B H 1.485442 0.516461 2.789426 0.041 Uiso 1 1 calc R U .
C26C C 1.9786(4) -0.0542(4) 3.7169(2) 0.0270(11) Uani 1 1 d . . .
H26C H 2.042536 -0.075461 3.700890 0.032 Uiso 1 1 calc R U .
H26D H 1.918809 -0.110288 3.710364 0.032 Uiso 1 1 calc R U .
C15A C 1.2554(5) 1.1491(4) 1.1897(2) 0.0344(13) Uani 1 1 d . . .
H15A H 1.284157 1.117226 1.220638 0.041 Uiso 1 1 calc R U .
C12B C 1.6648(5) 0.9731(4) 2.1671(2) 0.0345(13) Uani 1 1 d . . .
H12B H 1.742778 0.989199 2.177862 0.041 Uiso 1 1 calc R U .
C11A C 1.2575(5) 1.2524(4) 1.1980(3) 0.0353(13) Uani 1 1 d . . .
O101 O 1.2279(5) 0.9129(5) 1.0179(3) 0.0810(18) Uani 1 1 d . . .
C22C C 2.0219(5) 0.0711(4) 3.8099(2) 0.0345(13) Uani 1 1 d . . .
H22C H 2.006854 0.122131 3.788192 0.041 Uiso 1 1 calc R U .
C16C C 1.8735(6) 0.6828(4) 3.2771(2) 0.0411(15) Uani 1 1 d . . .
H16E H 1.941534 0.725103 3.272620 0.049 Uiso 1 1 calc R U .
H16F H 1.828533 0.723196 3.298078 0.049 Uiso 1 1 calc R U .
C25C C 2.0392(5) -0.0968(4) 3.8181(2) 0.0340(13) Uani 1 1 d . . .
H25C H 2.036442 -0.161797 3.801411 0.041 Uiso 1 1 calc R U .
C21B C 1.5422(5) 0.3873(4) 2.8009(3) 0.0369(14) Uani 1 1 d . . .
C14A C 1.2116(4) 1.0961(4) 1.1367(2) 0.0325(13) Uani 1 1 d . . .
H14A H 1.213036 1.028415 1.132082 0.039 Uiso 1 1 calc R U .
C11C C 1.8077(5) 0.6442(4) 3.2171(2) 0.0350(13) Uani 1 1 d . . .
C23B C 1.5454(5) 0.5229(4) 2.8754(2) 0.0380(14) Uani 1 1 d . . .
H23B H 1.527629 0.585608 2.885518 0.046 Uiso 1 1 calc R U .
C24C C 2.0683(5) -0.0714(5) 3.8780(3) 0.0384(14) Uani 1 1 d . . .
H24C H 2.083465 -0.120732 3.901100 0.046 Uiso 1 1 calc R U .
C15C C 1.7444(6) 0.7059(4) 3.1853(2) 0.0423(15) Uani 1 1 d . . .
H15C H 1.738742 0.768851 3.202467 0.051 Uiso 1 1 calc R U .
C14B C 1.4402(5) 0.9245(4) 2.1314(2) 0.0365(13) Uani 1 1 d . . .
H14B H 1.362595 0.907645 2.119549 0.044 Uiso 1 1 calc R U .
C17A C 1.3642(8) 1.2164(5) 1.3312(3) 0.0507(19) Uani 1 1 d . . .
C13B C 1.6188(5) 0.9442(5) 2.1092(3) 0.0407(15) Uani 1 1 d . . .
H13B H 1.667647 0.940929 2.081897 0.049 Uiso 1 1 calc R U .
C25A C 1.4312(6) 0.7687(4) 1.8104(2) 0.0405(15) Uani 1 1 d . . .
H25A H 1.484856 0.771623 1.785536 0.049 Uiso 1 1 calc R U .
C21A C 1.3229(6) 0.7188(4) 1.7902(3) 0.0421(15) Uani 1 1 d . . .
C23A C 1.2798(6) 0.7692(5) 1.8857(3) 0.0455(16) Uani 1 1 d . . .
H23A H 1.227240 0.769907 1.911118 0.055 Uiso 1 1 calc R U .
C23C C 2.0528(5) 0.0896(5) 3.8705(3) 0.0398(14) Uani 1 1 d . . .
H23C H 2.057703 0.154139 3.888353 0.048 Uiso 1 1 calc R U .
C24A C 1.4584(6) 0.8135(5) 1.8670(3) 0.0422(15) Uani 1 1 d . . .
H24A H 1.532112 0.844975 1.879954 0.051 Uiso 1 1 calc R U .
C12C C 1.8100(5) 0.5513(4) 3.1890(2) 0.0395(14) Uani 1 1 d . . .
H12C H 1.847852 0.506743 3.208603 0.047 Uiso 1 1 calc R U .
C14C C 1.6912(6) 0.6729(5) 3.1287(3) 0.0433(15) Uani 1 1 d . . .
H14C H 1.649101 0.714423 3.108630 0.052 Uiso 1 1 calc R U .
N100 N 1.1721(6) 0.8358(5) 1.0238(3) 0.076(2) Uani 1 1 d . . .
O102 O 1.0705(5) 0.8177(5) 1.0077(3) 0.096(2) Uani 1 1 d . . .
C13C C 1.7565(6) 0.5244(5) 3.1322(3) 0.0477(16) Uani 1 1 d . . .
H13C H 1.761252 0.461902 3.113961 0.057 Uiso 1 1 calc R U .
C26A C 1.2881(6) 0.6612(4) 1.7296(3) 0.0473(17) Uani 1 1 d . . .
H26E H 1.327187 0.604025 1.727609 0.057 Uiso 1 1 calc R U .
H26F H 1.207636 0.637430 1.723860 0.057 Uiso 1 1 calc R U .
C22A C 1.2453(6) 0.7207(5) 1.8287(3) 0.0451(16) Uani 1 1 d . . .
H22A H 1.171135 0.689974 1.816583 0.054 Uiso 1 1 calc R U .
C12A C 1.2115(6) 1.2937(5) 1.1504(3) 0.0462(16) Uani 1 1 d . . .
H12A H 1.211609 1.361573 1.153461 0.055 Uiso 1 1 calc R U .
C13A C 1.1653(6) 1.2357(5) 1.0983(3) 0.0528(18) Uani 1 1 d . . .
H13A H 1.132447 1.265467 1.067296 0.063 Uiso 1 1 calc R U .
C31A C 1.2811(5) 1.0557(3) 1.44866(15) 0.075(3) Uani 1 1 d G . .
C32A C 1.1845(4) 1.0623(3) 1.47386(17) 0.063(2) Uani 1 1 d G . .
H32A H 1.135460 1.105635 1.461719 0.076 Uiso 1 1 calc R U .
C33A C 1.1613(3) 1.0043(3) 1.51720(16) 0.0349(13) Uani 1 1 d G . .
H33A H 1.096686 1.008721 1.534060 0.042 Uiso 1 1 calc R U .
C34A C 1.2346(3) 0.9396(2) 1.53534(14) 0.0286(12) Uani 1 1 d G . .
C35A C 1.3312(3) 0.9329(3) 1.51015(17) 0.0401(14) Uani 1 1 d G . .
H35A H 1.380266 0.889620 1.522285 0.048 Uiso 1 1 calc R U .
C36A C 1.3544(4) 0.9910(3) 1.46680(17) 0.068(3) Uani 1 1 d G . .
H36A H 1.419041 0.986533 1.449945 0.082 Uiso 1 1 calc R U .
C25B C 1.5956(7) 0.3407(5) 2.8446(3) 0.059(2) Uani 1 1 d . . .
H25B H 1.616029 0.278847 2.835156 0.071 Uiso 1 1 calc R U .
C24B C 1.6187(8) 0.3848(6) 2.9012(3) 0.075(3) Uani 1 1 d . . .
H24B H 1.651691 0.350295 2.929783 0.090 Uiso 1 1 calc R U .
O100 O 1.2308(7) 0.7682(6) 1.0309(5) 0.162(4) Uani 1 1 d . . .
C18A C 1.3662(11) 1.1455(10) 1.3776(5) 0.029(2) Uani 0.5 1 d . . P
C19A C 1.3480(12) 1.1063(9) 1.4053(6) 0.033(3) Uani 0.5 1 d . . P
C19D C 1.2723(10) 1.1324(9) 1.4027(5) 0.024(2) Uani 0.5 1 d . . P
C18D C 1.2980(13) 1.1744(9) 1.3796(5) 0.027(2) Uani 0.5 1 d . . P
O1W O 0.7290(4) 0.0591(4) 0.7141(2) 0.0677(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11B Ag1 N21A 173.15(18) . .
N10K Ag2 N11A 165.8(2) 1_462 .
N10K Ag2 O101 95.83(19) 1_462 .
N11A Ag2 O101 96.24(19) . .
N10K Ag2 Ag2 83.49(13) 1_462 2_777
N11A Ag2 Ag2 103.01(14) . 2_777
O101 Ag2 Ag2 94.63(16) . 2_777
N11C Ag3 N21B 167.4(2) . .
C17B N1B C16B 122.3(4) . .
C17B N1B H1B 118.9 . .
C16B N1B H1B 118.9 . .
C27C N2C C26C 122.8(4) . .
C27C N2C H2C 118.6 . .
C26C N2C H2C 118.6 . .
C17C N1C C16C 122.6(5) . .
C17C N1C H1C 118.7 . .
C16C N1C H1C 118.7 . .
C27B N2B C26B 120.5(5) . .
C27B N2B H2B 119.8 . .
C26B N2B H2B 119.8 . .
C13B N11B C14B 115.5(5) . .
C13B N11B Ag1 122.4(4) . .
C14B N11B Ag1 122.0(4) . .
C27A N2A C26A 121.3(6) . .
C27A N2A H2A 119.4 . .
C26A N2A H2A 119.4 . .
C13C N11C C14C 116.9(5) . .
C13C N11C Ag3 120.9(4) . .
C14C N11C Ag3 121.4(4) . .
C17A N1A C16A 122.0(5) . .
C17A N1A H1A 119.0 . .
C16A N1A H1A 119.0 . .
C24C N10K C23C 117.4(5) . .
C24C N10K Ag2 122.7(4) . 1_648
C23C N10K Ag2 119.9(4) . 1_648
C13A N11A C14A 117.3(5) . .
C13A N11A Ag2 117.7(4) . .
C14A N11A Ag2 124.1(4) . .
C23A N21A C24A 117.1(5) . .
C23A N21A Ag1 120.7(4) . .
C24A N21A Ag1 121.9(4) . .
C19B C18B C17B 120.2(5) . .
C19B C18B H18B 119.9 . .
C17B C18B H18B 119.9 . .
O17B C17B N1B 121.9(5) . .
O17B C17B C18B 121.9(5) . .
N1B C17B C18B 116.2(4) . .
C28A C29A C34A 126.4(4) . .
C28A C29A H29A 116.8 . .
C34A C29A H29A 116.8 . .
O27A C27A N2A 122.3(5) . .
O27A C27A C28A 123.4(5) . .
N2A C27A C28A 114.3(5) . .
C29A C28A C27A 120.1(5) . .
C29A C28A H28A 120.0 . .
C27A C28A H28A 120.0 . .
C12B C11B C15B 116.4(5) . .
C12B C11B C16B 120.9(5) . .
C15B C11B C16B 122.6(5) . .
C33B C34B C35B 117.7(5) . .
C33B C34B C29B 123.8(5) . .
C35B C34B C29B 118.5(5) . .
C29B C28B C27B 119.8(5) . .
C29B C28B H28B 120.1 . .
C27B C28B H28B 120.1 . .
C29C C28C C27C 120.6(5) . .
C29C C28C H28C 119.7 . .
C27C C28C H28C 119.7 . .
C36B C31B C32B 117.5(5) . .
C36B C31B C19B 123.6(5) . .
C32B C31B C19B 118.9(5) . .
N1B C16B C11B 113.9(4) . .
N1B C16B H16A 108.8 . .
C11B C16B H16A 108.8 . .
N1B C16B H16B 108.8 . .
C11B C16B H16B 108.8 . .
H16A C16B H16B 107.7 . .
C33C C34C C35C 117.9(5) . .
C33C C34C C29C 123.5(5) . .
C35C C34C C29C 118.5(5) . .
O27C C27C N2C 122.3(5) . .
O27C C27C C28C 122.1(5) . .
N2C C27C C28C 115.5(4) . .
C31C C36C C35C 120.2(6) . .
C31C C36C H36C 119.9 . .
C35C C36C H36C 119.9 . .
C31B C36B C35B 121.1(5) . .
C31B C36B H36B 119.5 . .
C35B C36B H36B 119.5 . .
C34B C33B C32B 120.6(5) . .
C34B C33B H33B 119.7 . .
C32B C33B H33B 119.7 . .
C22C C21C C25C 117.0(5) . .
C22C C21C C26C 124.3(5) . .
C25C C21C C26C 118.7(5) . .
C18C C19C C31C 126.7(5) . .
C18C C19C H19C 116.7 . .
C31C C19C H19C 116.7 . .
C18B C19B C31B 127.7(5) . .
C18B C19B H19B 116.2 . .
C31B C19B H19B 116.2 . .
C24B N21B C23B 116.4(6) . .
C24B N21B Ag3 121.6(4) . .
C23B N21B Ag3 121.9(4) . .
C36C C31C C32C 118.3(5) . .
C36C C31C C19C 121.9(5) . .
C32C C31C C19C 119.8(5) . .
O17C C17C N1C 121.4(5) . .
O17C C17C C18C 123.5(5) . .
N1C C17C C18C 115.0(5) . .
C33B C32B C31B 122.0(5) . .
C33B C32B H32B 119.0 . .
C31B C32B H32B 119.0 . .
O27B C27B N2B 122.0(5) . .
O27B C27B C28B 123.2(5) . .
N2B C27B C28B 114.8(5) . .
C33C C32C C31C 121.7(5) . .
C33C C32C H32C 119.2 . .
C31C C32C H32C 119.2 . .
C32C C33C C34C 120.2(5) . .
C32C C33C H33C 119.9 . .
C34C C33C H33C 119.9 . .
C28B C29B C34B 127.3(5) . .
C28B C29B H29B 116.4 . .
C34B C29B H29B 116.4 . .
C19C C18C C17C 121.0(5) . .
C19C C18C H18C 119.5 . .
C17C C18C H18C 119.5 . .
C34C C35C C36C 121.6(5) . .
C34C C35C H35C 119.2 . .
C36C C35C H35C 119.2 . .
C36B C35B C34B 121.2(5) . .
C36B C35B H35B 119.4 . .
C34B C35B H35B 119.4 . .
O200 N200 O202 120.2(7) . .
O200 N200 O201 119.8(6) . .
O202 N200 O201 119.9(6) . .
C28C C29C C34C 128.6(5) . .
C28C C29C H29C 115.7 . .
C34C C29C H29C 115.7 . .
C14B C15B C11B 119.6(5) . .
C14B C15B H15B 120.2 . .
C11B C15B H15B 120.2 . .
N1A C16A C11A 113.3(5) . .
N1A C16A H16C 108.9 . .
C11A C16A H16C 108.9 . .
N1A C16A H16D 108.9 . .
C11A C16A H16D 108.9 . .
H16C C16A H16D 107.7 . .
C21B C26B N2B 114.9(5) . .
C21B C26B H26A 108.5 . .
N2B C26B H26A 108.5 . .
C21B C26B H26B 108.5 . .
N2B C26B H26B 108.5 . .
H26A C26B H26B 107.5 . .
C23B C22B C21B 120.3(5) . .
C23B C22B H22B 119.9 . .
C21B C22B H22B 119.9 . .
N2C C26C C21C 114.2(4) . .
N2C C26C H26C 108.7 . .
C21C C26C H26C 108.7 . .
N2C C26C H26D 108.7 . .
C21C C26C H26D 108.7 . .
H26C C26C H26D 107.6 . .
C14A C15A C11A 120.3(5) . .
C14A C15A H15A 119.8 . .
C11A C15A H15A 119.8 . .
C13B C12B C11B 120.4(5) . .
C13B C12B H12B 119.8 . .
C11B C12B H12B 119.8 . .
C15A C11A C12A 116.2(6) . .
C15A C11A C16A 123.3(5) . .
C12A C11A C16A 120.4(5) . .
N100 O101 Ag2 117.0(5) . .
C21C C22C C23C 119.2(5) . .
C21C C22C H22C 120.4 . .
C23C C22C H22C 120.4 . .
N1C C16C C11C 114.6(5) . .
N1C C16C H16E 108.6 . .
C11C C16C H16E 108.6 . .
N1C C16C H16F 108.6 . .
C11C C16C H16F 108.6 . .
H16E C16C H16F 107.6 . .
C24C C25C C21C 119.6(6) . .
C24C C25C H25C 120.2 . .
C21C C25C H25C 120.2 . .
C22B C21B C25B 116.7(6) . .
C22B C21B C26B 123.1(5) . .
C25B C21B C26B 120.1(5) . .
N11A C14A C15A 122.9(6) . .
N11A C14A H14A 118.6 . .
C15A C14A H14A 118.6 . .
C12C C11C C15C 116.4(5) . .
C12C C11C C16C 123.4(5) . .
C15C C11C C16C 120.1(5) . .
N21B C23B C22B 122.8(6) . .
N21B C23B H23B 118.6 . .
C22B C23B H23B 118.6 . .
N10K C24C C25C 123.0(5) . .
N10K C24C H24C 118.5 . .
C25C C24C H24C 118.5 . .
C14C C15C C11C 120.0(6) . .
C14C C15C H15C 120.0 . .
C11C C15C H15C 120.0 . .
C15B C14B N11B 124.2(5) . .
C15B C14B H14B 117.9 . .
N11B C14B H14B 117.9 . .
O17A C17A N1A 123.0(6) . .
O17A C17A C18A 102.6(8) . .
N1A C17A C18A 134.2(9) . .
O17A C17A C18D 138.1(8) . .
N1A C17A C18D 98.9(8) . .
C18A C17A C18D 36.0(6) . .
N11B C13B C12B 123.9(5) . .
N11B C13B H13B 118.1 . .
C12B C13B H13B 118.1 . .
C21A C25A C24A 119.5(6) . .
C21A C25A H25A 120.3 . .
C24A C25A H25A 120.3 . .
C25A C21A C22A 117.4(6) . .
C25A C21A C26A 122.9(6) . .
C22A C21A C26A 119.6(6) . .
N21A C23A C22A 122.7(7) . .
N21A C23A H23A 118.7 . .
C22A C23A H23A 118.7 . .
N10K C23C C22C 123.8(6) . .
N10K C23C H23C 118.1 . .
C22C C23C H23C 118.1 . .
N21A C24A C25A 123.9(6) . .
N21A C24A H24A 118.0 . .
C25A C24A H24A 118.0 . .
C11C C12C C13C 120.1(6) . .
C11C C12C H12C 119.9 . .
C13C C12C H12C 119.9 . .
N11C C14C C15C 122.8(6) . .
N11C C14C H14C 118.6 . .
C15C C14C H14C 118.6 . .
O101 N100 O100 112.5(8) . .
O101 N100 O102 122.9(7) . .
O100 N100 O102 121.3(8) . .
N11C C13C C12C 123.6(6) . .
N11C C13C H13C 118.2 . .
C12C C13C H13C 118.2 . .
N2A C26A C21A 114.4(5) . .
N2A C26A H26E 108.7 . .
C21A C26A H26E 108.7 . .
N2A C26A H26F 108.7 . .
C21A C26A H26F 108.7 . .
H26E C26A H26F 107.6 . .
C23A C22A C21A 119.4(6) . .
C23A C22A H22A 120.3 . .
C21A C22A H22A 120.3 . .
C11A C12A C13A 120.8(6) . .
C11A C12A H12A 119.6 . .
C13A C12A H12A 119.6 . .
N11A C13A C12A 122.4(6) . .
N11A C13A H13A 118.8 . .
C12A C13A H13A 118.8 . .
C32A C31A C36A 120.0 . .
C32A C31A C19A 140.1(6) . .
C36A C31A C19A 99.7(6) . .
C32A C31A C19D 102.5(5) . .
C36A C31A C19D 137.5(6) . .
C19A C31A C19D 38.1(6) . .
C31A C32A C33A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A H32A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C29A 121.7(3) . .
C33A C34A C29A 118.3(3) . .
C36A C35A C34A 120.0 . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A H36A 120.0 . .
C31A C36A H36A 120.0 . .
C24B C25B C21B 120.5(6) . .
C24B C25B H25B 119.7 . .
C21B C25B H25B 119.7 . .
N21B C24B C25B 123.2(6) . .
N21B C24B H24B 118.4 . .
C25B C24B H24B 118.4 . .
C19A C18A C18D 89.7(17) . .
C19A C18A C19D 49.1(11) . .
C18D C18A C19D 41.0(10) . .
C19A C18A C17A 164.8(18) . .
C18D C18A C17A 75.3(15) . .
C19D C18A C17A 115.7(14) . .
C18A C19A C19D 88.2(15) . .
C18A C19A C18D 46.6(10) . .
C19D C19A C18D 41.9(9) . .
C18A C19A C31A 160.9(18) . .
C19D C19A C31A 72.7(13) . .
C18D C19A C31A 114.4(14) . .
C18D C19D C19A 87.8(15) . .
C18D C19D C18A 45.5(11) . .
C19A C19D C18A 42.7(9) . .
C18D C19D C31A 156.1(17) . .
C19A C19D C31A 69.2(13) . .
C18A C19D C31A 111.9(12) . .
C19D C18D C18A 93.5(17) . .
C19D C18D C19A 50.3(11) . .
C18A C18D C19A 43.6(10) . .
C19D C18D C17A 159.5(16) . .
C18A C18D C17A 68.7(14) . .
C19A C18D C17A 112.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11B 2.169(5) .
Ag1 N21A 2.184(5) .
Ag2 N10K 2.199(5) 1_462
Ag2 N11A 2.210(5) .
Ag2 O101 2.584(6) .
Ag2 Ag2 3.1551(10) 2_777
Ag3 N11C 2.163(5) .
Ag3 N21B 2.158(5) .
O27A C27A 1.232(7) .
O27C C27C 1.240(6) .
O17C C17C 1.227(6) .
O17B C17B 1.237(6) .
N1B C17B 1.344(6) .
N1B C16B 1.472(6) .
N1B H1B 0.8600 .
N2C C27C 1.340(7) .
N2C C26C 1.459(6) .
N2C H2C 0.8600 .
N1C C17C 1.354(7) .
N1C C16C 1.450(7) .
N1C H1C 0.8600 .
O17A C17A 1.216(9) .
N2B C27B 1.339(7) .
N2B C26B 1.456(6) .
N2B H2B 0.8600 .
O27B C27B 1.231(7) .
N11B C13B 1.343(7) .
N11B C14B 1.356(7) .
O200 N200 1.243(7) .
O201 N200 1.296(8) .
N2A C27A 1.338(7) .
N2A C26A 1.464(7) .
N2A H2A 0.8600 .
N11C C13C 1.349(8) .
N11C C14C 1.338(8) .
N1A C17A 1.328(9) .
N1A C16A 1.450(7) .
N1A H1A 0.8600 .
N10K C24C 1.332(8) .
N10K C23C 1.328(8) .
N11A C13A 1.348(9) .
N11A C14A 1.349(7) .
N21A C23A 1.337(8) .
N21A C24A 1.341(8) .
C18B C19B 1.327(7) .
C18B C17B 1.471(7) .
C18B H18B 0.9300 .
C29A C28A 1.329(7) .
C29A C34A 1.481(5) .
C29A H29A 0.9300 .
C27A C28A 1.486(7) .
C28A H28A 0.9300 .
C11B C12B 1.387(7) .
C11B C15B 1.400(8) .
C11B C16B 1.501(7) .
C34B C33B 1.401(8) .
C34B C35B 1.408(8) .
C34B C29B 1.444(7) .
C28B C29B 1.361(8) .
C28B C27B 1.481(8) .
C28B H28B 0.9300 .
C28C C29C 1.329(8) .
C28C C27C 1.484(7) .
C28C H28C 0.9300 .
C31B C36B 1.389(8) .
C31B C32B 1.407(7) .
C31B C19B 1.471(7) .
C16B H16A 0.9700 .
C16B H16B 0.9700 .
C34C C33C 1.391(8) .
C34C C35C 1.408(8) .
C34C C29C 1.462(7) .
C36C C31C 1.393(8) .
C36C C35C 1.378(7) .
C36C H36C 0.9300 .
C36B C35B 1.388(7) .
C36B H36B 0.9300 .
C33B C32B 1.376(8) .
C33B H33B 0.9300 .
C21C C22C 1.379(8) .
C21C C25C 1.404(7) .
C21C C26C 1.514(7) .
C19C C18C 1.336(7) .
C19C C31C 1.477(7) .
C19C H19C 0.9300 .
C19B H19B 0.9300 .
N21B C24B 1.360(9) .
N21B C23B 1.345(7) .
O202 N200 1.259(7) .
C31C C32C 1.395(8) .
C17C C18C 1.472(7) .
C32B H32B 0.9300 .
C32C C33C 1.385(7) .
C32C H32C 0.9300 .
C33C H33C 0.9300 .
C29B H29B 0.9300 .
C18C H18C 0.9300 .
C35C H35C 0.9300 .
C35B H35B 0.9300 .
C29C H29C 0.9300 .
C15B C14B 1.369(8) .
C15B H15B 0.9300 .
C16A C11A 1.499(8) .
C16A H16C 0.9700 .
C16A H16D 0.9700 .
C26B C21B 1.499(8) .
C26B H26A 0.9700 .
C26B H26B 0.9700 .
C22B C23B 1.379(8) .
C22B C21B 1.386(8) .
C22B H22B 0.9300 .
C26C H26C 0.9700 .
C26C H26D 0.9700 .
C15A C14A 1.358(8) .
C15A C11A 1.411(8) .
C15A H15A 0.9300 .
C12B C13B 1.373(8) .
C12B H12B 0.9300 .
C11A C12A 1.376(8) .
O101 N100 1.214(9) .
C22C C23C 1.388(8) .
C22C H22C 0.9300 .
C16C C11C 1.503(8) .
C16C H16E 0.9700 .
C16C H16F 0.9700 .
C25C C24C 1.380(8) .
C25C H25C 0.9300 .
C21B C25B 1.382(8) .
C14A H14A 0.9300 .
C11C C12C 1.378(8) .
C11C C15C 1.411(8) .
C23B H23B 0.9300 .
C24C H24C 0.9300 .
C15C C14C 1.377(8) .
C15C H15C 0.9300 .
C14B H14B 0.9300 .
C17A C18A 1.532(16) .
C17A C18D 1.591(16) .
C13B H13B 0.9300 .
C25A C21A 1.387(9) .
C25A C24A 1.366(8) .
C25A H25A 0.9300 .
C21A C22A 1.388(9) .
C21A C26A 1.511(8) .
C23A C22A 1.395(9) .
C23A H23A 0.9300 .
C23C H23C 0.9300 .
C24A H24A 0.9300 .
C12C C13C 1.371(8) .
C12C H12C 0.9300 .
C14C H14C 0.9300 .
N100 O100 1.252(9) .
N100 O102 1.215(9) .
C13C H13C 0.9300 .
C26A H26E 0.9700 .
C26A H26F 0.9700 .
C22A H22A 0.9300 .
C12A C13A 1.375(9) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C31A C19A 1.550(15) .
C31A C19D 1.583(14) .
C32A C33A 1.3900 .
C32A H32A 0.9300 .
C33A C34A 1.3900 .
C33A H33A 0.9300 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A H36A 0.9300 .
C25B C24B 1.361(10) .
C25B H25B 0.9300 .
C24B H24B 0.9300 .
C18A C19A 0.917(14) .
C18A C18D 0.966(14) .
C18A C19D 1.351(18) .
C19A C19D 1.022(15) .
C19A C18D 1.329(18) .
C19D C18D 0.889(13) .
